NAV

Dansylamide

Identification

Generic Name
Dansylamide
DrugBank Accession Number
DB02866
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 250.317
Monoisotopic: 250.077598392
Chemical Formula
C12H14N2O2S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalene sulfonic acids and derivatives
Direct Parent
1-naphthalene sulfonic acids and derivatives
Alternative Parents
1-naphthalene sulfonamides / Dialkylarylamines / Organosulfonamides / Aminosulfonyl compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1-naphthalene sulfonamide / 1-naphthalene sulfonic acid or derivatives / Amine / Aminosulfonyl compound / Aromatic homopolycyclic compound / Dialkylarylamine / Hydrocarbon derivative / Naphthalene sulfonamide / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
ZUZ5S5875E
CAS number
Not Available
InChI Key
TYNBFJJKZPTRKS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)
IUPAC Name
5-(dimethylamino)naphthalene-1-sulfonamide
SMILES
CN(C)C1=C2C=CC=C(C2=CC=C1)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
65077
PubChem Substance
46505185
ChemSpider
58587
ChEMBL
CHEMBL119489
ZINC
ZINC000000056543
PDBe Ligand
MNS
PDB Entries
1okl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.212 mg/mLALOGPS
logP1.92ALOGPS
logP1.68Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.97Chemaxon
pKa (Strongest Basic)4.63Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.4 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity69.09 m3·mol-1Chemaxon
Polarizability25.79 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.955
Caco-2 permeable-0.519
P-glycoprotein substrateNon-substrate0.8086
P-glycoprotein inhibitor INon-inhibitor0.884
P-glycoprotein inhibitor IINon-inhibitor0.7166
Renal organic cation transporterNon-inhibitor0.8761
CYP450 2C9 substrateNon-substrate0.7457
CYP450 2D6 substrateNon-substrate0.7959
CYP450 3A4 substrateNon-substrate0.5745
CYP450 1A2 substrateInhibitor0.8278
CYP450 2C9 inhibitorNon-inhibitor0.5954
CYP450 2D6 inhibitorNon-inhibitor0.8986
CYP450 2C19 inhibitorInhibitor0.6853
CYP450 3A4 inhibitorInhibitor0.7122
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8255
Ames testNon AMES toxic0.7586
CarcinogenicityNon-carcinogens0.7281
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3275 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9251
hERG inhibition (predictor II)Non-inhibitor0.7494
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-2940000000-81cc1471693c7730fc82
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0090000000-44877483fb897ea84e06
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1090000000-31a25856750c75fa9cac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0090000000-d42714de31cfa3b092ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0900000000-f699e7fa6af5aeda8cd4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9080000000-ea7f7a8e8ef0e76519f3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-f6aa73c59edc32cf1cfb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.0441221
predicted
DarkChem Lite v0.1.0
[M-H]-154.3763
predicted
DeepCCS 1.0 (2019)
[M+H]+163.9572221
predicted
DarkChem Lite v0.1.0
[M+H]+156.73433
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.2814221
predicted
DarkChem Lite v0.1.0
[M+Na]+162.82753
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52